1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C19H18N4O2S2 — CID 6402222

About 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402222) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 6402222
• Molecular Formula: C19H18N4O2S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.09
• IUPAC Name: 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCSc1nnc2c(n1)O[C@@H](c1cccs1)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C19H18N4O2S2/c1-3-15(24)23-13-9-6-5-8-12(13)16-17(20-19(22-21-16)26-4-2)25-18(23)14-10-7-11-27-14/h5-11,18H,3-4H2,1-2H3/t18-/m0/s1
• InChIKey: CWUDFZGTIZTYCL-SFHVURJKSA-N
• XLogP: 4.55
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402222) is 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

What is the SMILES notation for 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCSc1nnc2c(n1)O[C@@H](c1cccs1)N(C(=O)CC)c1ccccc1-2.

What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is CWUDFZGTIZTYCL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-3-15(24)23-13-9-6-5-8-12(13)16-17(20-19(22-21-16)26-4-2)25-18(23)14-10-7-11-27-14/h5-11,18H,3-4H2,1-2H3/t18-/m0/s1.

What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).